CID 32143

Beta-(p-chlorophenyl)phenethyl 4-(m-methylbenzyl)piperazinyl ketone

Structural Information

Molecular Formula
C27H29ClN2O
SMILES
CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H29ClN2O/c1-21-6-5-7-22(18-21)20-29-14-16-30(17-15-29)27(31)19-26(23-8-3-2-4-9-23)24-10-12-25(28)13-11-24/h2-13,18,26H,14-17,19-20H2,1H3
InChIKey
ZWTCMPNFYCBFMJ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.19684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.20412 207.7
[M+Na]+ 455.18606 211.0
[M-H]- 431.18956 215.3
[M+NH4]+ 450.23066 213.9
[M+K]+ 471.16000 202.6
[M+H-H2O]+ 415.19410 194.7
[M+HCOO]- 477.19504 216.6
[M+CH3COO]- 491.21069 213.9
[M+Na-2H]- 453.17151 205.6
[M]+ 432.19629 205.2
[M]- 432.19739 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.